MiMeDB: Showing metabocard for Plantaricin D (MMDBc0013303)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 04:38:00 UTC

Update Date

2022-08-31 06:35:52 UTC

Metabolite ID

MMDBc0013303

Metabolite Identification

Common Name

Plantaricin D

Description

Plantaricin D belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Plantaricin D is a moderately acidic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152106382D          

 65 64  0  0  0  0            999 V2000
   -4.1763   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
 12 11  1  0  0  0  0
 14 13  1  0  0  0  0
 19  2  1  0  0  0  0
 19  3  1  0  0  0  0
 19 15  1  0  0  0  0
 20  4  1  0  0  0  0
 20 10  1  0  0  0  0
 21  5  1  0  0  0  0
 22  6  1  0  0  0  0
 23  7  1  0  0  0  0
 24  8  1  0  0  0  0
 25 11  1  0  0  0  0
 26 13  1  0  0  0  0
 27 15  1  0  0  0  0
 28 17  1  0  0  0  0
 28 20  1  0  0  0  0
 29 18  1  0  0  0  0
 30 12  1  0  0  0  0
 31 16  1  0  0  0  0
 32 24  1  0  0  0  0
 33 21  1  0  0  0  0
 34 23  1  0  0  0  0
 35 22  1  0  0  0  0
 36 26  1  0  0  0  0
 37 25  1  0  0  0  0
 38 27  1  0  0  0  0
 39 29  1  0  0  0  0
 40 32  1  0  0  0  0
 41 21  1  0  0  0  0
 42 30  2  0  0  0  0
 43 16  1  4  0  0  0
 43 36  2  0  0  0  0
 44 22  1  4  0  0  0
 44 31  2  0  0  0  0
 45 23  1  4  0  0  0
 45 40  2  0  0  0  0
 46 25  1  4  0  0  0
 46 38  2  0  0  0  0
 47 26  1  4  0  0  0
 47 37  2  0  0  0  0
 48 27  1  4  0  0  0
 48 39  2  0  0  0  0
 49 28  1  4  0  0  0
 49 34  2  0  0  0  0
 50 29  1  4  0  0  0
 50 33  2  0  0  0  0
 51 32  1  4  0  0  0
 51 35  2  0  0  0  0
 52 17  2  0  0  0  0
 53 18  1  0  0  0  0
 54 24  1  0  0  0  0
 55 30  1  0  0  0  0
 56 31  1  0  0  0  0
 57 33  1  0  0  0  0
 58 34  1  0  0  0  0
 59 35  1  0  0  0  0
 60 36  1  0  0  0  0
 61 37  1  0  0  0  0
 62 38  1  0  0  0  0
 63 39  1  0  0  0  0
 64 40  1  0  0  0  0
 65  9  1  0  0  0  0
 65 14  1  0  0  0  0
M  END


  Mrv1652305152106382D          

 65 64  0  0  0  0            999 V2000
   -4.1763   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
 12 11  1  0  0  0  0
 14 13  1  0  0  0  0
 19  2  1  0  0  0  0
 19  3  1  0  0  0  0
 19 15  1  0  0  0  0
 20  4  1  0  0  0  0
 20 10  1  0  0  0  0
 21  5  1  0  0  0  0
 22  6  1  0  0  0  0
 23  7  1  0  0  0  0
 24  8  1  0  0  0  0
 25 11  1  0  0  0  0
 26 13  1  0  0  0  0
 27 15  1  0  0  0  0
 28 17  1  0  0  0  0
 28 20  1  0  0  0  0
 29 18  1  0  0  0  0
 30 12  1  0  0  0  0
 31 16  1  0  0  0  0
 32 24  1  0  0  0  0
 33 21  1  0  0  0  0
 34 23  1  0  0  0  0
 35 22  1  0  0  0  0
 36 26  1  0  0  0  0
 37 25  1  0  0  0  0
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 45 23  1  4  0  0  0
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 47 26  1  4  0  0  0
 47 37  2  0  0  0  0
 48 27  1  4  0  0  0
 48 39  2  0  0  0  0
 49 28  1  4  0  0  0
 49 34  2  0  0  0  0
 50 29  1  4  0  0  0
 50 33  2  0  0  0  0
 51 32  1  4  0  0  0
 51 35  2  0  0  0  0
 52 17  2  0  0  0  0
 53 18  1  0  0  0  0
 54 24  1  0  0  0  0
 55 30  1  0  0  0  0
 56 31  1  0  0  0  0
 57 33  1  0  0  0  0
 58 34  1  0  0  0  0
 59 35  1  0  0  0  0
 60 36  1  0  0  0  0
 61 37  1  0  0  0  0
 62 38  1  0  0  0  0
 63 39  1  0  0  0  0
 64 40  1  0  0  0  0
 65  9  1  0  0  0  0
 65 14  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0013303

> <DATABASE_NAME>
MIME

> <SMILES>
CCC(C)C(C=O)N=C(O)C(C)N=C(O)C(N=C(O)C(C)N=C(O)CN=C(O)C(CCSC)N=C(O)C(CCC(O)=N)N=C(O)C(CC(C)C)N=C(O)C(CO)N=C(O)C(C)N)C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C40H71N11O13S/c1-10-20(4)28(17-52)49-34(58)23(7)45-40(64)32(24(8)54)51-35(59)22(6)44-31(56)16-43-36(60)26(13-14-65-9)47-37(61)25(11-12-30(42)55)46-38(62)27(15-19(2)3)48-39(63)29(18-53)50-33(57)21(5)41/h17,19-29,32,53-54H,10-16,18,41H2,1-9H3,(H2,42,55)(H,43,60)(H,44,56)(H,45,64)(H,46,62)(H,47,61)(H,48,63)(H,49,58)(H,50,57)(H,51,59)

> <INCHI_KEY>
OWNMKWWFCSMKAU-UHFFFAOYSA-N

> <FORMULA>
C40H71N11O13S

> <MOLECULAR_WEIGHT>
946.13

> <EXACT_MASS>
945.495352564

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
100.65099928727813

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[2-({2-[(2-amino-1-hydroxypropylidene)amino]-1,3-dihydroxypropylidene}amino)-1-hydroxy-4-methylpentylidene]amino}-N-[1-({[(1-{[2-hydroxy-1-({1-[(3-methyl-1-oxopentan-2-yl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]methyl}-C-hydroxycarbonimidoyl)-3-(methylsulfanyl)propyl]pentanediimidic acid

> <ALOGPS_LOGP>
1.23

> <JCHEM_LOGP>
2.461542678333333

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.1752889449349873

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7631977589693855

> <JCHEM_POLAR_SURFACE_AREA>
420.9400000000001

> <JCHEM_REFRACTIVITY>
250.86420000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-({2-[(2-amino-1-hydroxypropylidene)amino]-1,3-dihydroxypropylidene}amino)-1-hydroxy-4-methylpentylidene]amino}-N-[1-({[(1-{[2-hydroxy-1-({1-[(3-methyl-1-oxopentan-2-yl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]methyl}-C-hydroxycarbonimidoyl)-3-(methylsulfanyl)propyl]pentanediimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      -7.796 -11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.876   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.209   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.128 -10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.542  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.875  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.540 -12.320   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.127  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.127  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.462 -12.320   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.207   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.207   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.874  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.542   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.875  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.795 -13.860   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.543   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.876   6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.128 -11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.876  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.541  -6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.206 -11.550   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.206  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.541   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.207   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.542   4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.795 -12.320   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.209   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.874   6.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.875  -4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.540  -7.700   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.876  -0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.127 -12.320   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.207  -7.700   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.541  -0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.541   2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.208   3.850   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.876   2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.540  -9.240   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      12.209  -3.080   0.000  0.00  0.00           N+0
HETATM   42  N   UNK     0       1.540   6.160   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0       5.541  -2.310   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0       5.541  -5.390   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0       0.206 -10.010   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0       6.875   4.620   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0       4.207   1.540   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0      10.876   3.850   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0      -2.461 -11.550   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0      12.209  -0.000   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0       2.874  -6.930   0.000  0.00  0.00           N+0
HETATM   52  O   UNK     0      -5.128 -14.630   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      14.877   1.540   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       0.206  -5.390   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       2.874   8.470   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       8.208  -5.390   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       9.542  -0.000   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -1.127 -13.860   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       4.207  -9.240   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       6.875   0.000   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       6.875   1.540   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       8.208   2.310   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       9.542   1.540   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       2.874 -10.010   0.000  0.00  0.00           O+0
HETATM   65  S   UNK     0       0.206  -0.770   0.000  0.00  0.00           S+0
CONECT    1   10                                                            
CONECT    2   19                                                            
CONECT    3   19                                                            
CONECT    4   20                                                            
CONECT    5   21                                                            
CONECT    6   22                                                            
CONECT    7   23                                                            
CONECT    8   24                                                            
CONECT    9   65                                                            
CONECT   10    1   20                                                       
CONECT   11   12   25                                                       
CONECT   12   11   30                                                       
CONECT   13   14   26                                                       
CONECT   14   13   65                                                       
CONECT   15   19   27                                                       
CONECT   16   31   43                                                       
CONECT   17   28   52                                                       
CONECT   18   29   53                                                       
CONECT   19    2    3   15                                                  
CONECT   20    4   10   28                                                  
CONECT   21    5   33   41                                                  
CONECT   22    6   35   44                                                  
CONECT   23    7   34   45                                                  
CONECT   24    8   32   54                                                  
CONECT   25   11   37   46                                                  
CONECT   26   13   36   47                                                  
CONECT   27   15   38   48                                                  
CONECT   28   17   20   49                                                  
CONECT   29   18   39   50                                                  
CONECT   30   12   42   55                                                  
CONECT   31   16   44   56                                                  
CONECT   32   24   40   51                                                  
CONECT   33   21   50   57                                                  
CONECT   34   23   49   58                                                  
CONECT   35   22   51   59                                                  
CONECT   36   26   43   60                                                  
CONECT   37   25   47   61                                                  
CONECT   38   27   46   62                                                  
CONECT   39   29   48   63                                                  
CONECT   40   32   45   64                                                  
CONECT   41   21                                                            
CONECT   42   30                                                            
CONECT   43   16   36                                                       
CONECT   44   22   31                                                       
CONECT   45   23   40                                                       
CONECT   46   25   38                                                       
CONECT   47   26   37                                                       
CONECT   48   27   39                                                       
CONECT   49   28   34                                                       
CONECT   50   29   33                                                       
CONECT   51   32   35                                                       
CONECT   52   17                                                            
CONECT   53   18                                                            
CONECT   54   24                                                            
CONECT   55   30                                                            
CONECT   56   31                                                            
CONECT   57   33                                                            
CONECT   58   34                                                            
CONECT   59   35                                                            
CONECT   60   36                                                            
CONECT   61   37                                                            
CONECT   62   38                                                            
CONECT   63   39                                                            
CONECT   64   40                                                            
CONECT   65    9   14                                                       
MASTER        0    0    0    0    0    0    0    0   65    0  128    0
END

Synonyms

Not Available

Molecular Formula

C₄₀H₇₁N₁₁O₁₃S

Average Mass

946.13

Monoisotopic Mass

945.495352564

IUPAC Name

2-{[2-({2-[(2-amino-1-hydroxypropylidene)amino]-1,3-dihydroxypropylidene}amino)-1-hydroxy-4-methylpentylidene]amino}-N-[1-({[(1-{[2-hydroxy-1-({1-[(3-methyl-1-oxopentan-2-yl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]methyl}-C-hydroxycarbonimidoyl)-3-(methylsulfanyl)propyl]pentanediimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(C)C(C=O)N=C(O)C(C)N=C(O)C(N=C(O)C(C)N=C(O)CN=C(O)C(CCSC)N=C(O)C(CCC(O)=N)N=C(O)C(CC(C)C)N=C(O)C(CO)N=C(O)C(C)N)C(C)O

InChI Identifier

InChI=1S/C40H71N11O13S/c1-10-20(4)28(17-52)49-34(58)23(7)45-40(64)32(24(8)54)51-35(59)22(6)44-31(56)16-43-36(60)26(13-14-65-9)47-37(61)25(11-12-30(42)55)46-38(62)27(15-19(2)3)48-39(63)29(18-53)50-33(57)21(5)41/h17,19-29,32,53-54H,10-16,18,41H2,1-9H3,(H2,42,55)(H,43,60)(H,44,56)(H,45,64)(H,46,62)(H,47,61)(H,48,63)(H,49,58)(H,50,57)(H,51,59)

InChI Key

OWNMKWWFCSMKAU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Glutamine or derivatives
Methionine or derivatives
Leucine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Serine or derivatives
Alanine or derivatives
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Fatty acyl
Fatty amide
N-acyl-amine
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Primary carboxylic acid amide
Amino acid or derivatives
Dialkylthioether
Sulfenyl compound
Thioether
Alcohol
Organooxygen compound
Organonitrogen compound
Organosulfur compound
Primary alcohol
Primary aliphatic amine
Primary amine
Hydrocarbon derivative
Carbonyl group
Organic oxide
Amine
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aldehyde
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.07 g/L	ALOGPS
logP	1.23	ALOGPS
logP	2.46	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	2.76	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	420.94 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	250.86 m³·mol⁻¹	ChemAxon
Polarizability	100.65 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Firmicutes	1	Human ; Human saliva; Human feces	Metabolic reconstruction

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78444242

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586697

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Plantaricin D (MMDBc0013303)

MOL for #<Metabolite:0x00007fdb586f4420>

3D MOL for #<Metabolite:0x00007fdb586f4420>

3D SDF for #<Metabolite:0x00007fdb586f4420>

3D-SDF for #<Metabolite:0x00007fdb586f4420>

PDB for #<Metabolite:0x00007fdb586f4420>

3D PDB for #<Metabolite:0x00007fdb586f4420>

SMILES for #<Metabolite:0x00007fdb586f4420>

INCHI for #<Metabolite:0x00007fdb586f4420>

Structure for #<Metabolite:0x00007fdb586f4420>

3D Structure for #<Metabolite:0x00007fdb586f4420>